2-[6-bromo-2-(4-fluorophenoxy)pyrido[2,3-b]indol-9-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyrrolidin-2-one;1-(1-prop-2-enoylazetidin-3-yl)-3-[5-(trifluoromethyl)indol-1-yl]propan-2-one

C90H85Br3F4IN13O11 — CID 162060783

IUPAC2-[6-bromo-2-(4-fluorophenoxy)pyrido[2,3-b]indol-9-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyrrolidin-2-one;1-(1-prop-2-enoylazetidin-3-yl)-3-[5-(trifluoromethyl)indol-1-yl]propan-2-one
SMILESC=CC(=O)N1CC(CC(=O)Cn2ccc3cc(C(F)(F)F)ccc32)C1.C=CC(=O)N1CC(N(C)C(=O)Cn2cc(I)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(N2CCC(n3c(C)c(C(=O)N4CCc5c(cccc5OC)C4)c4cc(Br)ccc43)C2=O)C1.C=CC(=O)N1CC(NC(=O)Cn2c3ccc(Br)cc3c3ccc(Oc4ccc(F)cc4)nc32)C1
InChIInChI=1S/C30H31BrN4O4.C25H20BrFN4O3.C18H17F3N2O2.C17H17BrIN3O2/c1-4-27(36)33-16-21(17-33)34-13-11-25(29(34)37)35-18(2)28(23-14-20(31)8-9-24(23)35)30(38)32-12-10-22-19(15-32)6-5-7-26(22)39-3;1-2-24(33)30-12-17(13-30)28-22(32)14-31-21-9-3-15(26)11-20(21)19-8-10-23(29-25(19)31)34-18-6-4-16(27)5-7-18;1-2-17(25)23-9-12(10-23)7-15(24)11-22-6-5-13-8-14(18(19,20)21)3-4-16(13)22;1-3-16(23)22-7-12(8-22)20(2)17(24)10-21-9-14(19)13-6-11(18)4-5-15(13)21/h4-9,14,21,25H,1,10-13,15-17H2,2-3H3;2-11,17H,1,12-14H2,(H,28,32);2-6,8,12H,1,7,9-11H2;3-6,9,12H,1,7-8,10H2,2H3
InChIKeyYZUSOTQVJWXKMI-UHFFFAOYSA-N
MW1967.36 g/mol
LogP14.61
Rot. Bonds20

About 2-[6-bromo-2-(4-fluorophenoxy)pyrido[2,3-b]indol-9-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyrrolidin-2-one;1-(1-prop-2-enoylazetidin-3-yl)-3-[5-(trifluoromethyl)indol-1-yl]propan-2-one

2-[6-bromo-2-(4-fluorophenoxy)pyrido[2,3-b]indol-9-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyrrolidin-2-one;1-(1-prop-2-enoylazetidin-3-yl)-3-[5-(trifluoromethyl)indol-1-yl]propan-2-one (PubChem CID 162060783) has the molecular formula C90H85Br3F4IN13O11 and a molecular weight of 1967.36 g/mol. Its IUPAC name is 2-[6-bromo-2-(4-fluorophenoxy)pyrido[2,3-b]indol-9-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyrrolidin-2-one;1-(1-prop-2-enoylazetidin-3-yl)-3-[5-(trifluoromethyl)indol-1-yl]propan-2-one.

Molecular Properties

Compound Name2-[6-bromo-2-(4-fluorophenoxy)pyrido[2,3-b]indol-9-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyrrolidin-2-one;1-(1-prop-2-enoylazetidin-3-yl)-3-[5-(trifluoromethyl)indol-1-yl]propan-2-one
PubChem CID162060783
Molecular FormulaC90H85Br3F4IN13O11
Molecular Weight1967.36 g/mol
Exact Mass1963.30
IUPAC Name2-[6-bromo-2-(4-fluorophenoxy)pyrido[2,3-b]indol-9-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyrrolidin-2-one;1-(1-prop-2-enoylazetidin-3-yl)-3-[5-(trifluoromethyl)indol-1-yl]propan-2-one
SMILESC=CC(=O)N1CC(CC(=O)Cn2ccc3cc(C(F)(F)F)ccc32)C1.C=CC(=O)N1CC(N(C)C(=O)Cn2cc(I)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(N2CCC(n3c(C)c(C(=O)N4CCc5c(cccc5OC)C4)c4cc(Br)ccc43)C2=O)C1.C=CC(=O)N1CC(NC(=O)Cn2c3ccc(Br)cc3c3ccc(Oc4ccc(F)cc4)nc32)C1
InChIInChI=1S/C30H31BrN4O4.C25H20BrFN4O3.C18H17F3N2O2.C17H17BrIN3O2/c1-4-27(36)33-16-21(17-33)34-13-11-25(29(34)37)35-18(2)28(23-14-20(31)8-9-24(23)35)30(38)32-12-10-22-19(15-32)6-5-7-26(22)39-3;1-2-24(33)30-12-17(13-30)28-22(32)14-31-21-9-3-15(26)11-20(21)19-8-10-23(29-25(19)31)34-18-6-4-16(27)5-7-18;1-2-17(25)23-9-12(10-23)7-15(24)11-22-6-5-13-8-14(18(19,20)21)3-4-16(13)22;1-3-16(23)22-7-12(8-22)20(2)17(24)10-21-9-14(19)13-6-11(18)4-5-15(13)21/h4-9,14,21,25H,1,10-13,15-17H2,2-3H3;2-11,17H,1,12-14H2,(H,28,32);2-6,8,12H,1,7,9-11H2;3-6,9,12H,1,7-8,10H2,2H3
InChIKeyYZUSOTQVJWXKMI-UHFFFAOYSA-N
XLogP14.61
TPSA239.41 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001967.36
LogP ≤ 514.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[6-bromo-2-(4-fluorophenoxy)pyrido[2,3-b]indol-9-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyrrolidin-2-one;1-(1-prop-2-enoylazetidin-3-yl)-3-[5-(trifluoromethyl)indol-1-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-(4-fluorophenoxy)pyrido[2,3-b]indol-9-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyrrolidin-2-one;1-(1-prop-2-enoylazetidin-3-yl)-3-[5-(trifluoromethyl)indol-1-yl]propan-2-one?
The IUPAC name of 2-[6-bromo-2-(4-fluorophenoxy)pyrido[2,3-b]indol-9-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyrrolidin-2-one;1-(1-prop-2-enoylazetidin-3-yl)-3-[5-(trifluoromethyl)indol-1-yl]propan-2-one (CID 162060783) is 2-[6-bromo-2-(4-fluorophenoxy)pyrido[2,3-b]indol-9-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyrrolidin-2-one;1-(1-prop-2-enoylazetidin-3-yl)-3-[5-(trifluoromethyl)indol-1-yl]propan-2-one.
What is the SMILES notation for 2-[6-bromo-2-(4-fluorophenoxy)pyrido[2,3-b]indol-9-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyrrolidin-2-one;1-(1-prop-2-enoylazetidin-3-yl)-3-[5-(trifluoromethyl)indol-1-yl]propan-2-one?
The canonical SMILES for 2-[6-bromo-2-(4-fluorophenoxy)pyrido[2,3-b]indol-9-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyrrolidin-2-one;1-(1-prop-2-enoylazetidin-3-yl)-3-[5-(trifluoromethyl)indol-1-yl]propan-2-one is C=CC(=O)N1CC(CC(=O)Cn2ccc3cc(C(F)(F)F)ccc32)C1.C=CC(=O)N1CC(N(C)C(=O)Cn2cc(I)c3cc(Br)ccc32)C1.C=CC(=O)N1CC(N2CCC(n3c(C)c(C(=O)N4CCc5c(cccc5OC)C4)c4cc(Br)ccc43)C2=O)C1.C=CC(=O)N1CC(NC(=O)Cn2c3ccc(Br)cc3c3ccc(Oc4ccc(F)cc4)nc32)C1.
What is the InChIKey of 2-[6-bromo-2-(4-fluorophenoxy)pyrido[2,3-b]indol-9-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyrrolidin-2-one;1-(1-prop-2-enoylazetidin-3-yl)-3-[5-(trifluoromethyl)indol-1-yl]propan-2-one?
The InChIKey is YZUSOTQVJWXKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN4O4.C25H20BrFN4O3.C18H17F3N2O2.C17H17BrIN3O2/c1-4-27(36)33-16-21(17-33)34-13-11-25(29(34)37)35-18(2)28(23-14-20(31)8-9-24(23)35)30(38)32-12-10-22-19(15-32)6-5-7-26(22)39-3;1-2-24(33)30-12-17(13-30)28-22(32)14-31-21-9-3-15(26)11-20(21)19-8-10-23(29-25(19)31)34-18-6-4-16(27)5-7-18;1-2-17(25)23-9-12(10-23)7-15(24)11-22-6-5-13-8-14(18(19,20)21)3-4-16(13)22;1-3-16(23)22-7-12(8-22)20(2)17(24)10-21-9-14(19)13-6-11(18)4-5-15(13)21/h4-9,14,21,25H,1,10-13,15-17H2,2-3H3;2-11,17H,1,12-14H2,(H,28,32);2-6,8,12H,1,7,9-11H2;3-6,9,12H,1,7-8,10H2,2H3.
What are the key properties of 2-[6-bromo-2-(4-fluorophenoxy)pyrido[2,3-b]indol-9-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyrrolidin-2-one;1-(1-prop-2-enoylazetidin-3-yl)-3-[5-(trifluoromethyl)indol-1-yl]propan-2-one?
2-[6-bromo-2-(4-fluorophenoxy)pyrido[2,3-b]indol-9-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyrrolidin-2-one;1-(1-prop-2-enoylazetidin-3-yl)-3-[5-(trifluoromethyl)indol-1-yl]propan-2-one has a molecular weight of 1967.36 g/mol, XLogP of 14.61, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-(4-fluorophenoxy)pyrido[2,3-b]indol-9-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide;2-(5-bromo-3-iodoindol-1-yl)-N-methyl-N-(1-prop-2-enoylazetidin-3-yl)acetamide;3-[5-bromo-3-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylindol-1-yl]-1-(1-prop-2-enoylazetidin-3-yl)pyrrolidin-2-one;1-(1-prop-2-enoylazetidin-3-yl)-3-[5-(trifluoromethyl)indol-1-yl]propan-2-one is sourced from PubChem (CID 162060783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).